https://github.com/yuvrajsingh24/fisstfollowup2023

Data for FISST followup (2023)
https://github.com/yuvrajsingh24/fisstfollowup2023

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Data for FISST followup (2023)

• Host: GitHub
• URL: https://github.com/yuvrajsingh24/fisstfollowup2023
• Owner: yuvrajsingh24
• Created: 2023-08-14T22:15:53.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2023-10-18T20:27:13.000Z (about 1 year ago)
• Last Synced: 2023-10-18T22:47:15.916Z (about 1 year ago)
• Language: Shell
• Homepage:
• Size: 104 MB
• Stars: 0
• Watchers: 2
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# Improved prediction of molecular response to pulling by combining force tempering with replica exchange methods

### Yuvraj Singh and Glen M. Hocky

### Contains relevant input files, scripts, and instructions from Singh et al (2023)

### The repository has 3 main directories

(1) "input_files": PLUMED and system input files for all three biomolecular systems. Contains 3 subdirectories

(2) "Scripts": Relevant analysis and simulation setup scripts. Contains 2 subdirectories

(3) "FISST+RX_examples": Tutorial for implementing FISST+RX with and without weight distribution freezing. Contains 2 subdirectories